3-methyl-1,2-diazabicyclo[2.2.2]octane

C7H14N2 — CID 91479044

IUPAC3-methyl-1,2-diazabicyclo[2.2.2]octane
SMILESCC1NN2CCC1CC2
InChIInChI=1S/C7H14N2/c1-6-7-2-4-9(8-6)5-3-7/h6-8H,2-5H2,1H3
InChIKeyNRYREWUFBGGXKE-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.61
Rot. Bonds

About 3-methyl-1,2-diazabicyclo[2.2.2]octane

3-methyl-1,2-diazabicyclo[2.2.2]octane (PubChem CID 91479044) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methyl-1,2-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-methyl-1,2-diazabicyclo[2.2.2]octane
PubChem CID91479044
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name3-methyl-1,2-diazabicyclo[2.2.2]octane
SMILESCC1NN2CCC1CC2
InChIInChI=1S/C7H14N2/c1-6-7-2-4-9(8-6)5-3-7/h6-8H,2-5H2,1H3
InChIKeyNRYREWUFBGGXKE-UHFFFAOYSA-N
XLogP0.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-diazabicyclo[2.2.2]octane?
The IUPAC name of 3-methyl-1,2-diazabicyclo[2.2.2]octane (CID 91479044) is 3-methyl-1,2-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 3-methyl-1,2-diazabicyclo[2.2.2]octane?
The canonical SMILES for 3-methyl-1,2-diazabicyclo[2.2.2]octane is CC1NN2CCC1CC2.
What is the InChIKey of 3-methyl-1,2-diazabicyclo[2.2.2]octane?
The InChIKey is NRYREWUFBGGXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-6-7-2-4-9(8-6)5-3-7/h6-8H,2-5H2,1H3.
What are the key properties of 3-methyl-1,2-diazabicyclo[2.2.2]octane?
3-methyl-1,2-diazabicyclo[2.2.2]octane has a molecular weight of 126.20 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 91479044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).